Crystallography Open Database

Information card for entry 4513783

Preview

Coordinates	4513783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 Cl Fe N2 O P2
Calculated formula	C45 H43 Cl Fe N2 O P2
SMILES	[Fe]123(Cl)([P](CC[NH]3[C@H]([C@@H](N2C=C[P]1(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Details of the Mechanism of the Asymmetric Transfer Hydrogenation of Acetophenone Using the Amine(imine)diphosphine Iron Precatalyst: The Base Effect and The Enantiodetermining Step
Authors of publication	Zuo, Weiwei; Prokopchuk, Demyan E.; Lough, Alan J.; Morris, Robert H.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	301
a	11.0847 ± 0.0008 Å
b	13.0101 ± 0.0009 Å
c	27.0865 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3906.2 ± 0.5 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175764 (current)	2016-02-04	cif/ Updating files of 4513782, 4513783 Original log message: Adding full bibliography for 4513782--4513783.cif.	4513783.cif
171804	2016-01-01	cif/ Adding structures of 4513783 via cif-deposit CGI script.	4513783.cif